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2-(hydroxymethyl)-6-[2-[6-[6-(hydroxymethyl)-3-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-en-2-yl]oxy-oxane-3,4,5-triol; oxa

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cb0e9a99-0a27-4546-9aa6-db24ecc525b0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;oxane-2,3,4,5-tetrol
SMILES (Canonical) CC1C(C(C(OC1OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)CO)O)O.C1C(C(C(C(O1)O)O)O)O
SMILES (Isomeric) CC1C(C(C(OC1OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)CO)O)O.C1C(C(C(C(O1)O)O)O)O
InChI InChI=1S/C43H74O13.C5H10O5/c1-21(2)11-10-14-43(9,56-38-35(52)34(51)33(50)27(20-45)55-38)23-12-16-41(7)30(23)24(46)17-28-40(6)15-13-29(47)39(4,5)36(40)25(18-42(28,41)8)53-37-22(3)31(48)32(49)26(19-44)54-37;6-2-1-10-5(9)4(8)3(2)7/h11,22-38,44-52H,10,12-20H2,1-9H3;2-9H,1H2
InChI Key ZBXDHDDTAIOMHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H84O18
Molecular Weight 949.20 g/mol
Exact Mass 948.56576583 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[2-[6-[6-(hydroxymethyl)-3-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-en-2-yl]oxy-oxane-3,4,5-triol; oxa

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6939 69.39%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.8440 84.40%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6163 61.63%
P-glycoprotein inhibitior + 0.7825 78.25%
P-glycoprotein substrate + 0.5276 52.76%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.7159 71.59%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.6148 61.48%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.5824 58.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8537 85.37%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.6945 69.45%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding - 0.5650 56.50%
Glucocorticoid receptor binding + 0.6334 63.34%
Aromatase binding + 0.6603 66.03%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.5927 59.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9180 91.80%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.54% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.64% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 92.78% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.15% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.85% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.65% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.28% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.94% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 85.70% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.50% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.33% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.93% 94.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.41% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.91% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.82% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 83.58% 92.86%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.36% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.59% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.08% 96.90%
CHEMBL1951 P21397 Monoamine oxidase A 80.55% 91.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 53399243
NPASS NPC21187